4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

C21H17ClF3N5O — CID 165380291

IUPAC4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(C#CC(C)(O)C(F)(F)F)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF3N5O/c1-20(31,21(23,24)25)9-8-13-4-3-5-15(10-13)29(2)18-16-7-6-14(22)11-17(16)30(12-26)19(27)28-18/h3-7,10-12,26-27,31H,1-2H3/b26-12+,27-19+
InChIKeyHSYNROBGYBVNSR-LUUXQSGRSA-N
MW447.85 g/mol
LogP4.06
Rot. Bonds3

About 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (PubChem CID 165380291) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
PubChem CID165380291
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(C#CC(C)(O)C(F)(F)F)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF3N5O/c1-20(31,21(23,24)25)9-8-13-4-3-5-15(10-13)29(2)18-16-7-6-14(22)11-17(16)30(12-26)19(27)28-18/h3-7,10-12,26-27,31H,1-2H3/b26-12+,27-19+
InChIKeyHSYNROBGYBVNSR-LUUXQSGRSA-N
XLogP4.06
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-1-(3-(difluoromethyl)phenyl)-4-(methylamino)-3,4-dihydroquinazolin-2(1H)-one
CID 153608210
7-Chloro-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]hydroquina-zolin-2-one
CID 153608240
4-[(2,2-Difluoroethyl)methylamino]-7-chloro-1-phenylhydroquinazolin-2-one
CID 153608470
7-Chloro-4-[methyl(2,2,2-trifluoroethyl)-amino]-1-phenylhydroquinazolin-2-one
CID 153608836
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557378
8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557620
7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
CID 156557790
4-[3-[2,2-Difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 156557826
8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800226
8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800445
8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800552
7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
CID 156800700

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (CID 165380291) is 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(C#CC(C)(O)C(F)(F)F)c2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The InChIKey is HSYNROBGYBVNSR-LUUXQSGRSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c1-20(31,21(23,24)25)9-8-13-4-3-5-15(10-13)29(2)18-16-7-6-14(22)11-17(16)30(12-26)19(27)28-18/h3-7,10-12,26-27,31H,1-2H3/b26-12+,27-19+.
What are the key properties of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol has a molecular weight of 447.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 165380291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).